Study of photo-oxidative reactivity of sunscreening agents based on photo-oxidation of uric acid by kinetic Monte Carlo simulation

In the present study, the mechanism of free radical production by light-reflective agents in sunscreens (TiO2, ZnO and ZrO2) was obtained by applying kinetic Monte Carlo simulation. The values of the rate constants for each step of the suggested mechanism have been obtained by simulation. The effect...

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Bibliographic Details
Published in:Materials Science & Engineering C 2015-05, Vol.50, p.59-63
Main Authors: Moradmand Jalali, Hamed, Bashiri, Hadis, Rasa, Hossein
Format: Article
Language:English
Subjects:
Computer Simulation
Free radicals
Kinetic Monte Carlo simulation
Kinetics
Light
Mechanism
Metal oxides
Minerals - chemistry
Monte Carlo Method
Monte Carlo methods
Oxidation-Reduction - radiation effects
Oxides
Photo-oxidation
Reaction kinetics
Reactive oxygen species
Sun
Sunscreening Agents - pharmacology
Titanium dioxide
Uric acid
Uric Acid - radiation effects
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Summary:In the present study, the mechanism of free radical production by light-reflective agents in sunscreens (TiO2, ZnO and ZrO2) was obtained by applying kinetic Monte Carlo simulation. The values of the rate constants for each step of the suggested mechanism have been obtained by simulation. The effect of the initial concentration of mineral oxides and uric acid on the rate of uric acid photo-oxidation by irradiation of some sun care agents has been studied. The kinetic Monte Carlo simulation results agree qualitatively with the existing experimental data for the production of free radicals by sun care agents. [Display omitted] •The mechanism and kinetics of uric acid photo-oxidation by irradiation of sun care agents has been obtained by simulation.•The mechanism has been used for free radical production of TiO2 (rutile and anatase), ZnO and ZrO2.•The ratios of photo-activity of ZnO to anastase, rutile and ZrO have been obtained.•By doubling the initial concentrations of mineral oxide, the rate of reaction was doubled.•The optimum ratio of initial concentration of mineral oxides to uric acid has been obtained.
ISSN:0928-4931
1873-0191
DOI:10.1016/j.msec.2015.01.096